N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C26H28FN3O3 — CID 91668898

IUPACN-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4cccc(F)c4)c3)C2)cc1
InChIInChI=1S/C26H28FN3O3/c1-18(29-19(2)31)21-6-8-24(9-7-21)33-25-11-13-30(16-25)23-10-12-28-26(15-23)32-17-20-4-3-5-22(27)14-20/h3-10,12,14-15,18,25H,11,13,16-17H2,1-2H3,(H,29,31)/t18-,25+/m0/s1
InChIKeyPNATVAONCPQFBX-AVRWGWEMSA-N
MW449.53 g/mol
LogP4.65
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668898) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668898
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4cccc(F)c4)c3)C2)cc1
InChIInChI=1S/C26H28FN3O3/c1-18(29-19(2)31)21-6-8-24(9-7-21)33-25-11-13-30(16-25)23-10-12-28-26(15-23)32-17-20-4-3-5-22(27)14-20/h3-10,12,14-15,18,25H,11,13,16-17H2,1-2H3,(H,29,31)/t18-,25+/m0/s1
InChIKeyPNATVAONCPQFBX-AVRWGWEMSA-N
XLogP4.65
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668898) is N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OCc4cccc(F)c4)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is PNATVAONCPQFBX-AVRWGWEMSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-18(29-19(2)31)21-6-8-24(9-7-21)33-25-11-13-30(16-25)23-10-12-28-26(15-23)32-17-20-4-3-5-22(27)14-20/h3-10,12,14-15,18,25H,11,13,16-17H2,1-2H3,(H,29,31)/t18-,25+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 449.53 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).